3-[2-[4-methyl-3-(2-methylidenebutyl)phenyl]prop-2-enylsulfanyl]propanamide

C18H25NOS — CID 134358342

IUPAC3-[2-[4-methyl-3-(2-methylidenebutyl)phenyl]prop-2-enylsulfanyl]propanamide
SMILESC=C(CC)Cc1cc(C(=C)CSCCC(N)=O)ccc1C
InChIInChI=1S/C18H25NOS/c1-5-13(2)10-17-11-16(7-6-14(17)3)15(4)12-21-9-8-18(19)20/h6-7,11H,2,4-5,8-10,12H2,1,3H3,(H2,19,20)
InChIKeyBTOWFRRTSVQWNW-UHFFFAOYSA-N
MW303.47 g/mol
LogP4.13
Rot. Bonds9

About 3-[2-[4-methyl-3-(2-methylidenebutyl)phenyl]prop-2-enylsulfanyl]propanamide

3-[2-[4-methyl-3-(2-methylidenebutyl)phenyl]prop-2-enylsulfanyl]propanamide (PubChem CID 134358342) has the molecular formula C18H25NOS and a molecular weight of 303.47 g/mol. Its IUPAC name is 3-[2-[4-methyl-3-(2-methylidenebutyl)phenyl]prop-2-enylsulfanyl]propanamide.

Molecular Properties

Compound Name3-[2-[4-methyl-3-(2-methylidenebutyl)phenyl]prop-2-enylsulfanyl]propanamide
PubChem CID134358342
Molecular FormulaC18H25NOS
Molecular Weight303.47 g/mol
Exact Mass303.17
IUPAC Name3-[2-[4-methyl-3-(2-methylidenebutyl)phenyl]prop-2-enylsulfanyl]propanamide
SMILESC=C(CC)Cc1cc(C(=C)CSCCC(N)=O)ccc1C
InChIInChI=1S/C18H25NOS/c1-5-13(2)10-17-11-16(7-6-14(17)3)15(4)12-21-9-8-18(19)20/h6-7,11H,2,4-5,8-10,12H2,1,3H3,(H2,19,20)
InChIKeyBTOWFRRTSVQWNW-UHFFFAOYSA-N
XLogP4.13
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Acetamide, 2-(benzylthio)-
CID 95209
2-[(4-Tert-butylphenyl)methylsulfanyl]-3-methylbutanamide
CID 162659113
3-Methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanamide
CID 162676787
Acetamide, 2-((1-(9H-fluoren-2-yl)ethyl)sulfinyl)-
CID 3055368
Acetamide, 2-((1-(9H-fluoren-2-yl)propyl)sulfinyl)-
CID 3055370
2-((1-(9H-Fluoren-2-yl)ethyl)sulfanyl)ethanimidic acid
CID 3055391
2-[[3-(Trifluoromethyl)phenyl]methylsulfanyl]propanamide
CID 162662631
2-((Di-p-tolylmethyl)sulfinyl)acetamide
CID 76329085
Propanamide, 3-(2-methyldibenzo(b,e)thiepin-11(6H)-ylidene)-, (E)-
CID 6450591
2-[[2-(4-Methylphenyl)phenyl]methylsulfinyl]acetamide
CID 11543799
2-[[3-(2-Methylphenyl)phenyl]methylsulfinyl]acetamide
CID 11701971
2-[(2-Methylbenzyl)sulfanyl]acetamide
CID 3401385

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-methyl-3-(2-methylidenebutyl)phenyl]prop-2-enylsulfanyl]propanamide?
The IUPAC name of 3-[2-[4-methyl-3-(2-methylidenebutyl)phenyl]prop-2-enylsulfanyl]propanamide (CID 134358342) is 3-[2-[4-methyl-3-(2-methylidenebutyl)phenyl]prop-2-enylsulfanyl]propanamide.
What is the SMILES notation for 3-[2-[4-methyl-3-(2-methylidenebutyl)phenyl]prop-2-enylsulfanyl]propanamide?
The canonical SMILES for 3-[2-[4-methyl-3-(2-methylidenebutyl)phenyl]prop-2-enylsulfanyl]propanamide is C=C(CC)Cc1cc(C(=C)CSCCC(N)=O)ccc1C.
What is the InChIKey of 3-[2-[4-methyl-3-(2-methylidenebutyl)phenyl]prop-2-enylsulfanyl]propanamide?
The InChIKey is BTOWFRRTSVQWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NOS/c1-5-13(2)10-17-11-16(7-6-14(17)3)15(4)12-21-9-8-18(19)20/h6-7,11H,2,4-5,8-10,12H2,1,3H3,(H2,19,20).
What are the key properties of 3-[2-[4-methyl-3-(2-methylidenebutyl)phenyl]prop-2-enylsulfanyl]propanamide?
3-[2-[4-methyl-3-(2-methylidenebutyl)phenyl]prop-2-enylsulfanyl]propanamide has a molecular weight of 303.47 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-methyl-3-(2-methylidenebutyl)phenyl]prop-2-enylsulfanyl]propanamide is sourced from PubChem (CID 134358342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).